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Interplay between packing, dimer interaction energy and morphology in a series of tricyclic imide crystals
Author(s) -
Malinska Maura,
Kieliszek Aleksandra,
Kozioł Anna E.,
Mirosław Barbara,
Woźniak Krzysztof
Publication year - 2020
Publication title -
acta crystallographica section b
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.604
H-Index - 33
ISSN - 2052-5206
DOI - 10.1107/s2052520620001304
Subject(s) - imide , dimer , tricyclic , morphology (biology) , series (stratigraphy) , materials science , interaction energy , chemistry , crystallography , polymer chemistry , stereochemistry , organic chemistry , molecule , geology , paleontology
Crystal morphology is a very important feature in many industrial applications. Tricyclic imides, derivatives of 10‐oxa‐4‐azatricyclo[5.2.1.0 2,6 ]dec‐8‐ene‐3,5‐dione with differing small hydrophobic groups (Me, Et), were studied and grouped based on Etter's rule. Using experimental X‐ray studies, dimer energy calculations, framework analysis and periodic DFT‐D calculations, it is shown that knowledge of the hydrogen‐bond pattern can be used to determine the final crystal shape. Molecules forming a ring hydrogen‐bond motif crystallize as plate crystals with the {100} facet as the slowest growing, whereas those molecules forming an infinite hydrogen‐bond motif in the crystal structure crystallize as needles with the {10 1 } facet having the largest surface area.